CID 155802384

[mdha-cys7]mc-lr

Structural Information

Molecular Formula
C52H81N11O14S
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(N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CSC[C@@H](C(=O)O)N)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/C52H81N11O14S/c1-27(2)22-38-47(69)62-42(51(75)76)31(6)44(66)59-36(16-13-21-56-52(54)55)46(68)58-35(18-17-28(3)23-29(4)40(77-9)24-33-14-11-10-12-15-33)30(5)43(65)60-37(50(73)74)19-20-41(64)63(8)39(26-78-25-34(53)49(71)72)48(70)57-32(7)45(67)61-38/h10-12,14-15,17-18,23,27,29-32,34-40,42H,13,16,19-22,24-26,53H2,1-9H3,(H,57,70)(H,58,68)(H,59,66)(H,60,65)(H,61,67)(H,62,69)(H,71,72)(H,73,74)(H,75,76)(H4,54,55,56)/b18-17+,28-23+/t29-,30-,31-,32+,34-,35-,36-,37+,38-,39?,40-,42+/m0/s1
InChIKey
VXYRNKOTKQZSDD-SZEQAKQOSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-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

1115.5685 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1116.5758 322.4
[M+Na]+ 1138.5577 321.4
[M-H]- 1114.5612 315.5
[M+NH4]+ 1133.6023 318.9
[M+K]+ 1154.5317 299.2
[M+H-H2O]+ 1098.5658 289.0
[M+HCOO]- 1160.5667 318.4
[M+CH3COO]- 1174.5824 320.0
[M+Na-2H]- 1136.5432 337.5
[M]+ 1115.5680 336.8
[M]- 1115.5690 336.8
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.