CID 155802162

[d-leu1,mdha-glucys(o)7]mc-lr

Structural Information

Molecular Formula
C60H94N12O18S
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CS(=O)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CC(C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C60H94N12O18S/c1-31(2)25-42-53(78)69-43(26-32(3)4)54(79)71-49(59(87)88)36(8)51(76)67-40(17-14-24-64-60(62)63)52(77)66-39(20-18-33(5)27-34(6)46(90-10)28-37-15-12-11-13-16-37)35(7)50(75)68-41(57(83)84)21-23-48(74)72(9)45(55(80)70-42)30-91(89)29-44(58(85)86)65-47(73)22-19-38(61)56(81)82/h11-13,15-16,18,20,27,31-32,34-36,38-46,49H,14,17,19,21-26,28-30,61H2,1-10H3,(H,65,73)(H,66,77)(H,67,76)(H,68,75)(H,69,78)(H,70,80)(H,71,79)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H4,62,63,64)/b20-18+,33-27+/t34-,35-,36-,38-,39-,40-,41+,42+,43-,44-,45?,46-,49+,91?/m0/s1
InChIKey
KMKFAGRMGIMMRM-ZJDQKBGBSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfinylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1302.653 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1303.6603 343.5
[M+Na]+ 1325.6422 338.6
[M-H]- 1301.6457 340.9
[M+NH4]+ 1320.6868 339.5
[M+K]+ 1341.6162 318.2
[M+H-H2O]+ 1285.6503 308.6
[M+HCOO]- 1347.6512 338.3
[M+CH3COO]- 1361.6669 339.2
[M+Na-2H]- 1323.6277 364.2
[M]+ 1302.6525 355.3
[M]- 1302.6535 355.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.