CID 155802200

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

Structural Information

Molecular Formula
C55H87N11O15S
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)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/C55H87N11O15S/c1-29(2)23-40-49(71)63-41(24-30(3)4)50(72)65-45(54(78)79)34(8)47(69)61-38(17-14-22-59-55(57)58)48(70)60-37(19-18-31(5)25-32(6)43(81-10)26-35-15-12-11-13-16-35)33(7)46(68)62-39(53(76)77)20-21-44(67)66(9)42(51(73)64-40)28-82(80)27-36(56)52(74)75/h11-13,15-16,18-19,25,29-30,32-34,36-43,45H,14,17,20-24,26-28,56H2,1-10H3,(H,60,70)(H,61,69)(H,62,68)(H,63,71)(H,64,73)(H,65,72)(H,74,75)(H,76,77)(H,78,79)(H4,57,58,59)/b19-18+,31-25+/t32-,33-,34-,36-,37-,38-,39+,40+,41-,42?,43-,45+,82?/m0/s1
InChIKey
MTXIGOBZSPZTQX-CMHNIRSYSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-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

1173.6104 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1174.6177 329.9
[M+Na]+ 1196.5996 328.0
[M-H]- 1172.6031 324.8
[M+NH4]+ 1191.6442 326.5
[M+K]+ 1212.5736 305.5
[M+H-H2O]+ 1156.6077 296.0
[M+HCOO]- 1218.6086 325.8
[M+CH3COO]- 1232.6243 327.2
[M+Na-2H]- 1194.5851 346.7
[M]+ 1173.6099 345.4
[M]- 1173.6109 345.4
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.