CID 146683873

[d-leu1,d-meo-glu6,nme-ser7]mc-lr

Structural Information

Molecular Formula
C53H84N10O13
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@@H](N(C(=O)CC[C@@H](NC1=O)C(=O)OC)C)CO)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/C53H84N10O13/c1-29(2)24-39-48(69)60-40(25-30(3)4)49(70)62-44(51(72)73)34(8)46(67)58-37(18-15-23-56-53(54)55)47(68)57-36(20-19-31(5)26-32(6)42(75-10)27-35-16-13-12-14-17-35)33(7)45(66)59-38(52(74)76-11)21-22-43(65)63(9)41(28-64)50(71)61-39/h12-14,16-17,19-20,26,29-30,32-34,36-42,44,64H,15,18,21-25,27-28H2,1-11H3,(H,57,68)(H,58,67)(H,59,66)(H,60,69)(H,61,71)(H,62,70)(H,72,73)(H4,54,55,56)/b20-19+,31-26+/t32-,33-,34-,36-,37-,38+,39+,40-,41-,42-,44+/m0/s1
InChIKey
CABXVCHSKOMXQY-OLDNHBKMSA-N
Compound name
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-22-methoxycarbonyl-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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1068.622 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1069.6293 323.9
[M+Na]+ 1091.6112 322.4
[M-H]- 1067.6147 315.3
[M+NH4]+ 1086.6558 319.4
[M+K]+ 1107.5852 298.2
[M+H-H2O]+ 1051.6193 289.4
[M+HCOO]- 1113.6202 319.1
[M+CH3COO]- 1127.6359 320.8
[M+Na-2H]- 1089.5967 335.4
[M]+ 1068.6215 333.9
[M]- 1068.6225 333.9
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.