CID 146683835

[gly1,d-asp3,admadda5]mc-lhar

Structural Information

Molecular Formula
C49H72N10O13
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CC(C)C)C(=O)O)CCCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C
InChI
InChI=1S/C49H72N10O13/c1-27(2)22-37-46(67)58-38(48(70)71)25-40(61)54-35(16-12-13-21-52-49(50)51)45(66)56-34(18-17-28(3)23-29(4)39(72-32(7)60)24-33-14-10-9-11-15-33)30(5)43(64)57-36(47(68)69)19-20-42(63)59(8)31(6)44(65)53-26-41(62)55-37/h9-11,14-15,17-18,23,27,29-30,34-39H,6,12-13,16,19-22,24-26H2,1-5,7-8H3,(H,53,65)(H,54,61)(H,55,62)(H,56,66)(H,57,64)(H,58,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,28-23+/t29-,30-,34-,35-,36+,37-,38+,39-/m0/s1
InChIKey
OGIULMWAEYWUMA-CFKDJMJKSA-N
Compound name
(8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-1,19-dimethyl-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

1008.528 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.5353 308.7
[M+Na]+ 1031.5172 306.3
[M-H]- 1007.5207 299.6
[M+NH4]+ 1026.5618 303.9
[M+K]+ 1047.4912 283.5
[M+H-H2O]+ 991.52526 273.6
[M+HCOO]- 1053.5262 303.9
[M+CH3COO]- 1067.5419 306.0
[M+Na-2H]- 1029.5027 318.7
[M]+ 1008.5275 318.0
[M]- 1008.5285 318.0
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.