CID 146683815

[d-asp3]mc-raba

Structural Information

Molecular Formula
C46H68N10O12
SMILES
CC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N1)C(=O)O)CCCN=C(N)N)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C46H68N10O12/c1-9-31-42(62)52-32(18-17-25(2)22-26(3)36(68-8)23-30-14-11-10-12-15-30)27(4)39(59)54-34(44(64)65)19-20-38(58)56(7)29(6)41(61)50-28(5)40(60)53-33(16-13-21-49-46(47)48)43(63)55-35(45(66)67)24-37(57)51-31/h10-12,14-15,17-18,22,26-28,31-36H,6,9,13,16,19-21,23-24H2,1-5,7-8H3,(H,50,61)(H,51,57)(H,52,62)(H,53,60)(H,54,59)(H,55,63)(H,64,65)(H,66,67)(H4,47,48,49)/b18-17+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1
InChIKey
BIUWGLKOUISESS-LQCHMJEGSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-15-ethyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-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

952.50183 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.50911 301.5
[M+Na]+ 975.49105 300.2
[M-H]- 951.49455 290.9
[M+NH4]+ 970.53565 296.7
[M+K]+ 991.46499 277.6
[M+H-H2O]+ 935.49909 267.4
[M+HCOO]- 997.50003 296.9
[M+CH3COO]- 1011.5157 299.2
[M+Na-2H]- 973.47650 310.2
[M]+ 952.50128 309.2
[M]- 952.50238 309.2
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.