CID 155802109

[d-ser1]mc-lr

Structural Information

Molecular Formula
C49H74N10O13
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(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CO)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/C49H74N10O13/c1-26(2)22-36-45(66)58-40(48(70)71)30(6)42(63)54-34(16-13-21-52-49(50)51)44(65)53-33(18-17-27(3)23-28(4)38(72-9)24-32-14-11-10-12-15-32)29(5)41(62)55-35(47(68)69)19-20-39(61)59(8)31(7)43(64)57-37(25-60)46(67)56-36/h10-12,14-15,17-18,23,26,28-30,33-38,40,60H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,53,65)(H,54,63)(H,55,62)(H,56,67)(H,57,64)(H,58,66)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,27-23+/t28-,29-,30-,33-,34-,35+,36-,37+,38-,40+/m0/s1
InChIKey
ILNAPLHZKJXPGS-GLDHPBRASA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-5-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-8-(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

1010.5437 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.5510 310.4
[M+Na]+ 1033.5329 308.7
[M-H]- 1009.5364 300.9
[M+NH4]+ 1028.5775 305.7
[M+K]+ 1049.5069 286.0
[M+H-H2O]+ 993.54096 276.4
[M+HCOO]- 1055.5419 305.7
[M+CH3COO]- 1069.5576 307.7
[M+Na-2H]- 1031.5184 320.7
[M]+ 1010.5432 318.4
[M]- 1010.5442 318.4
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.