CID 155802037

[nme-ser7]mc-(h4)yr

Structural Information

Molecular Formula
C52H78N10O14
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)O)C)CO)C)C[C@@H]2CC[C@H](C=C2)O)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C52H78N10O14/c1-28(24-29(2)41(76-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(66)59-38(50(72)73)21-22-42(65)62(6)40(27-63)49(71)56-32(5)46(68)60-39(25-34-16-18-35(64)19-17-34)48(70)61-43(51(74)75)31(4)45(67)58-37(47(69)57-36)14-11-23-55-52(53)54/h8-10,12-13,15-16,18,20,24,29-32,34-41,43,63-64H,11,14,17,19,21-23,25-27H2,1-7H3,(H,56,71)(H,57,69)(H,58,67)(H,59,66)(H,60,68)(H,61,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,28-24+/t29-,30-,31-,32+,34-,35-,36-,37-,38+,39-,40-,41-,43+/m0/s1
InChIKey
DUDXLMLOMGZROM-KMPCJAIMSA-N
Compound name
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-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

1066.57 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.5773 312.1
[M+Na]+ 1089.5592 311.0
[M-H]- 1065.5627 302.3
[M+NH4]+ 1084.6038 307.5
[M+K]+ 1105.5332 289.1
[M+H-H2O]+ 1049.5673 277.8
[M+HCOO]- 1111.5682 307.4
[M+CH3COO]- 1125.5839 309.4
[M+Na-2H]- 1087.5447 323.2
[M]+ 1066.5695 318.8
[M]- 1066.5705 318.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.