CID 139585302

L-leu-d-measp(beta)-l-arg-adda-d-glu(gamma)-mdha-d-ala-oh

Structural Information

Molecular Formula
C49H76N10O13
SMILES
C[C@@H](/C=C(\C)/C=C/[C@H]([C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N(C)C(=C)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)OC)NC(=O)[C@H](CC(C)C)N)[C@H](CC1=CC=CC=C1)OC
InChI
InChI=1S/C49H76N10O13/c1-27(2)23-34(50)44(65)58-38(26-41(62)72-10)46(67)56-36(17-14-22-53-49(51)52)45(66)55-35(19-18-28(3)24-29(4)39(71-9)25-33-15-12-11-13-16-33)30(5)42(63)57-37(20-21-40(60)61)47(68)59(8)32(7)43(64)54-31(6)48(69)70/h11-13,15-16,18-19,24,27,29-31,34-39H,7,14,17,20-23,25-26,50H2,1-6,8-10H3,(H,54,64)(H,55,66)(H,56,67)(H,57,63)(H,58,65)(H,60,61)(H,69,70)(H4,51,52,53)/b19-18+,28-24+/t29-,30-,31-,34-,35+,36-,37+,38+,39-/m0/s1
InChIKey
VCIRRSHFOUSDPE-HOBRTJIKSA-N
Compound name
(4R)-4-[[(2S,3R,4E,6E,8S,9S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[3-[[(1S)-1-carboxyethyl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1012.5593 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.5666 318.8
[M+Na]+ 1035.5485 310.3
[M-H]- 1011.5520 328.1
[M+NH4]+ 1030.5931 320.0
[M+K]+ 1051.5225 306.6
[M+H-H2O]+ 995.55656 293.6
[M+HCOO]- 1057.5575 319.0
[M+CH3COO]- 1071.5732 320.2
[M+Na-2H]- 1033.5340 363.9
[M]+ 1012.5588 357.8
[M]- 1012.5598 357.8
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.